4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H24FN3O3 — CID 135458528

IUPAC4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccccc1F
InChIInChI=1S/C23H24FN3O3/c1-14(2)30-13-7-12-27-22(15-8-3-5-10-17(15)24)19-20(25-26-21(19)23(27)29)16-9-4-6-11-18(16)28/h3-6,8-11,14,22,28H,7,12-13H2,1-2H3,(H,25,26)
InChIKeyMCQJRGGFEKBLPW-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.28
Rot. Bonds7

About 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135458528) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135458528
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccccc1F
InChIInChI=1S/C23H24FN3O3/c1-14(2)30-13-7-12-27-22(15-8-3-5-10-17(15)24)19-20(25-26-21(19)23(27)29)16-9-4-6-11-18(16)28/h3-6,8-11,14,22,28H,7,12-13H2,1-2H3,(H,25,26)
InChIKeyMCQJRGGFEKBLPW-UHFFFAOYSA-N
XLogP4.28
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-(4-hydroxyphenyl)-3-methyl-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 662765
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 665962
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 665984
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666157
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666534
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666598
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666852
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666946
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666953
4-(4-fluorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666973
N-benzyl-5-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-3-carboxamide
CID 1845769
(5E)-N-benzyl-5-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1858274

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135458528) is 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MCQJRGGFEKBLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-14(2)30-13-7-12-27-22(15-8-3-5-10-17(15)24)19-20(25-26-21(19)23(27)29)16-9-4-6-11-18(16)28/h3-6,8-11,14,22,28H,7,12-13H2,1-2H3,(H,25,26).
What are the key properties of 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 409.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135458528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).